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{
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{
"id": "mp-1221224",
"created_at": "2022-09-04T14:47:16.759344Z",
"structure_string": "Na3 Br1 Cl2\n1.0\n2.056849 -3.562567 0.000000\n2.056849 3.562567 0.000000\n0.000000 0.000000 10.084490\nNa Br Cl\n3 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.175369 Na\n0.666667 0.333333 0.824631 Na\n0.000000 0.000000 0.000000 Br\n0.333333 0.666667 0.663435 Cl\n0.666667 0.333333 0.336565 Cl\n",
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{
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"structure_string": "Li6 Fe4 O2 F10\n1.0\n5.261428 0.000000 0.000000\n-1.699917 4.984157 0.000000\n-1.752988 -2.470474 8.995087\nLi Fe O F\n6 4 2 10\ndirect\n0.794490 0.539600 0.083320 Li\n0.875640 0.121992 0.241850 Li\n0.540232 0.787594 0.582963 Li\n0.466071 0.216872 0.436878 Li\n0.113861 0.863059 0.729425 Li\n0.217203 0.462686 0.925899 Li\n0.292392 0.043391 0.082478 Fe\n0.039500 0.290477 0.583595 Fe\n0.369397 0.622628 0.239742 Fe\n0.709519 0.963809 0.926987 Fe\n0.045080 0.296474 0.085298 O\n0.546630 0.794747 0.082922 O\n0.125439 0.889221 0.253915 F\n0.800979 0.528017 0.583160 F\n0.621203 0.357961 0.249959 F\n0.678151 0.968155 0.420975 F\n0.360041 0.650566 0.743889 F\n0.241380 0.451910 0.421890 F\n0.277194 0.052359 0.583480 F\n0.447962 0.212579 0.912212 F\n0.876683 0.087445 0.746591 F\n0.977618 0.715125 0.915902 F\n",
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{
"id": "mp-1227812",
"created_at": "2022-09-04T14:47:16.775492Z",
"structure_string": "Ca2 Al4 Si8 O30\n1.0\n7.676736 0.000000 0.000000\n2.750554 9.714456 0.000000\n2.812812 0.483958 9.719535\nCa Al Si O\n2 4 8 30\ndirect\n0.754535 0.258773 0.262821 Ca\n0.245465 0.741227 0.737179 Ca\n0.736686 0.179538 0.571611 Al\n0.739565 0.569289 0.178905 Al\n0.263314 0.820462 0.428389 Al\n0.260435 0.430711 0.821095 Al\n0.331109 0.300411 0.534600 Si\n0.333640 0.533255 0.299735 Si\n0.668891 0.699589 0.465400 Si\n0.666360 0.466745 0.700265 Si\n0.159419 0.143769 0.378382 Si\n0.160470 0.377754 0.143535 Si\n0.840581 0.856231 0.621618 Si\n0.839530 0.622246 0.856465 Si\n0.275387 0.447257 0.447100 O\n0.724613 0.552743 0.552900 O\n0.719432 0.303901 0.681398 O\n0.725449 0.677912 0.303231 O\n0.280568 0.696099 0.318602 O\n0.274551 0.322088 0.696769 O\n0.929151 0.173126 0.420407 O\n0.930697 0.418742 0.174130 O\n0.070849 0.826874 0.579593 O\n0.069303 0.581258 0.825870 O\n0.222201 0.194431 0.501718 O\n0.225059 0.500972 0.193694 O\n0.777799 0.805569 0.498282 O\n0.774941 0.499028 0.806306 O\n0.256766 0.983793 0.351131 O\n0.258248 0.352246 0.983293 O\n0.743234 0.016207 0.648869 O\n0.741752 0.647754 0.016707 O\n0.220687 0.234578 0.234813 O\n0.779313 0.765422 0.765187 O\n0.559152 0.235405 0.478507 O\n0.561775 0.474516 0.235291 O\n0.440848 0.764595 0.521493 O\n0.438225 0.525484 0.764709 O\n0.902600 0.157037 0.023503 O\n0.097400 0.842963 0.976497 O\n0.343383 0.915724 0.854144 O\n0.222306 0.910468 0.972274 O\n0.656617 0.084276 0.145856 O\n0.777694 0.089532 0.027726 O\n",
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"elements": [
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"formula_full": "Ca2 Al4 Si8 O30",
"formula_reduced": "CaAl2Si4O15",
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"spacegroup": 2
},
{
"id": "mp-776082",
"created_at": "2022-09-04T14:47:16.882117Z",
"structure_string": "Ti6 Nb2 O16\n1.0\n2.987225 -5.174026 0.000000\n2.987225 5.174026 0.000000\n0.000000 0.000000 9.401404\nTi Nb O\n6 2 16\ndirect\n0.662634 0.831317 0.214089 Ti\n0.337366 0.168683 0.714089 Ti\n0.831317 0.168683 0.714089 Ti\n0.168683 0.831317 0.214089 Ti\n0.168683 0.337366 0.214089 Ti\n0.831317 0.662634 0.714089 Ti\n0.333333 0.666667 0.490535 Nb\n0.666667 0.333333 0.990535 Nb\n0.169255 0.830745 0.600480 O\n0.042768 0.521384 0.336132 O\n0.333333 0.666667 0.105977 O\n0.000000 0.000000 0.309380 O\n0.000000 0.000000 0.809380 O\n0.169255 0.338510 0.600480 O\n0.478616 0.957232 0.336132 O\n0.478616 0.521384 0.336132 O\n0.338510 0.169255 0.100480 O\n0.661490 0.830745 0.600480 O\n0.521384 0.478616 0.836132 O\n0.521384 0.042768 0.836132 O\n0.666667 0.333333 0.605977 O\n0.830745 0.661490 0.100480 O\n0.957232 0.478616 0.836132 O\n0.830745 0.169255 0.100480 O\n",
"nsites": 24,
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"elements": [
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"volume": 290.6158209669085,
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"formula_full": "Ti6 Nb2 O16",
"formula_reduced": "Ti3NbO8",
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"energy": -224.93888845,
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},
{
"id": "mp-867299",
"created_at": "2022-09-04T14:47:16.934087Z",
"structure_string": "Eu2 Hg1 Ge1\n1.0\n0.000000 3.820766 3.820766\n3.820766 0.000000 3.820766\n3.820766 3.820766 0.000000\nEu Hg Ge\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 4,
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"volume": 111.55301611974642,
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"formula_full": "Eu2 Hg1 Ge1",
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"spacegroup": 225
},
{
"id": "mp-1206341",
"created_at": "2022-09-04T14:47:16.937780Z",
"structure_string": "Nd1 Sb1 O3\n1.0\n4.281575 0.000000 0.000000\n0.000000 4.281575 0.000000\n0.000000 0.000000 4.281575\nNd Sb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-1246196",
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"structure_string": "Sc4 Co6 N8\n1.0\n5.556848 -0.670050 0.391539\n-4.871364 6.225015 0.000000\n0.254289 0.198993 5.913596\nSc Co N\n4 6 8\ndirect\n0.682616 0.226590 0.644674 Sc\n0.317384 0.543974 0.855326 Sc\n0.317384 0.773410 0.355326 Sc\n0.682616 0.456026 0.144674 Sc\n0.237736 0.999834 0.052496 Co\n0.762264 0.762098 0.447504 Co\n0.762264 0.000166 0.947504 Co\n0.237736 0.237902 0.552496 Co\n0.000000 0.747693 0.750000 Co\n0.000000 0.252307 0.250000 Co\n0.218509 0.989263 0.493995 N\n0.781491 0.770753 0.006005 N\n0.781491 0.010737 0.506005 N\n0.218509 0.229247 0.993995 N\n0.756538 0.235859 0.012013 N\n0.243462 0.479320 0.487987 N\n0.243462 0.764141 0.987987 N\n0.756538 0.520680 0.512013 N\n",
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{
"id": "mp-1176545",
"created_at": "2022-09-04T14:47:16.949721Z",
"structure_string": "Na4 Fe4 C8 S2 O32\n1.0\n-6.963016 6.985678 0.036309\n6.947495 0.020617 6.992025\n6.959935 6.982538 0.008101\nNa Fe C S O\n4 4 8 2 32\ndirect\n0.912911 0.250437 0.339466 Na\n0.907328 0.237389 0.913425 Na\n0.340621 0.248594 0.912592 Na\n0.091901 0.763130 0.651682 Na\n0.496617 0.993349 0.000257 Fe\n0.500151 0.999974 0.501752 Fe\n0.502664 0.501826 0.496835 Fe\n0.000110 0.503619 0.496081 Fe\n0.713268 0.076900 0.710524 C\n0.713838 0.425567 0.360969 C\n0.360161 0.073974 0.714383 C\n0.711976 0.425310 0.714313 C\n0.286081 0.570484 0.288818 C\n0.641289 0.928775 0.284872 C\n0.289185 0.927208 0.287462 C\n0.284262 0.572242 0.640430 C\n0.123849 0.250186 0.122947 S\n0.874340 0.751039 0.874812 S\n0.648127 0.045884 0.138253 O\n0.856766 0.219903 0.595705 O\n0.688309 0.284021 0.359824 O\n0.401565 0.038356 0.317897 O\n0.855801 0.541076 0.359320 O\n0.307676 0.371413 0.069178 O\n0.069733 0.133355 0.056096 O\n0.598995 0.452181 0.360910 O\n0.687640 0.048332 0.854208 O\n0.352242 0.038944 0.602739 O\n0.860409 0.461651 0.689451 O\n0.055263 0.365925 0.067414 O\n0.070022 0.128812 0.307875 O\n0.632778 0.781401 0.315915 O\n0.400525 0.715536 0.148962 O\n0.683608 0.537506 0.598958 O\n0.314801 0.458089 0.402813 O\n0.363213 0.218828 0.685299 O\n0.597669 0.280352 0.856348 O\n0.933575 0.873958 0.689918 O\n0.935480 0.626065 0.937083 O\n0.139267 0.534192 0.315123 O\n0.649259 0.965244 0.394765 O\n0.316837 0.962112 0.141320 O\n0.394869 0.537269 0.644971 O\n0.937218 0.874660 0.935456 O\n0.689797 0.624712 0.935362 O\n0.137541 0.455669 0.647432 O\n0.600370 0.964316 0.681821 O\n0.314161 0.718188 0.635625 O\n0.146637 0.783029 0.401830 O\n0.359290 0.959012 0.856959 O\n",
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"formula_full": "Na4 Fe4 C8 S2 O32",
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{
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"created_at": "2022-09-04T14:47:16.952243Z",
"structure_string": "Y1 Fe11 Mo1 N1\n1.0\n0.000000 0.000000 4.783802\n-4.294606 4.277070 2.391901\n-4.294606 -4.277070 -2.391901\nY Fe Mo N\n1 11 1 1\ndirect\n0.005278 0.994722 0.005278 Y\n0.725251 0.774749 0.225251 Fe\n0.277164 0.222836 0.777164 Fe\n0.496251 0.780987 0.773490 Fe\n0.496251 0.226510 0.219013 Fe\n0.500068 0.997088 0.498379 Fe\n0.001223 0.997088 0.498379 Fe\n0.500068 0.501621 0.002912 Fe\n0.001223 0.501621 0.002912 Fe\n0.359765 0.640235 0.359765 Fe\n0.999474 0.360614 0.359562 Fe\n0.999474 0.640438 0.639386 Fe\n0.637650 0.362350 0.637650 Mo\n0.500859 0.999141 0.000859 N\n",
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{
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"structure_string": "Fe4 O1 F7\n1.0\n3.284126 4.783409 0.000000\n-3.284126 4.783409 0.000000\n0.000000 0.124887 4.790193\nFe O F\n4 1 7\ndirect\n0.512591 0.512591 0.478907 Fe\n0.998211 0.998211 0.498247 Fe\n0.501451 0.989731 0.009076 Fe\n0.989731 0.501451 0.009076 Fe\n0.650205 0.650205 0.207790 O\n0.147566 0.147566 0.197840 F\n0.165809 0.637944 0.308591 F\n0.637944 0.165809 0.308591 F\n0.837006 0.354050 0.695573 F\n0.354050 0.837006 0.695573 F\n0.852795 0.852795 0.801310 F\n0.352644 0.352644 0.789425 F\n",
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"total_magnetization": 16.9999973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.586000Z",
"spacegroup": 8
},
{
"id": "mp-707960",
"created_at": "2022-09-04T14:47:16.859564Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n7.227779 0.000000 0.000000\n1.680361 7.207516 0.000000\n0.848839 1.597070 12.678208\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.957477 0.174936 0.224418 Zn\n0.042523 0.825064 0.775582 Zn\n0.244260 0.040650 0.520091 H\n0.755740 0.959350 0.479909 H\n0.235832 0.168542 0.392926 H\n0.764168 0.831458 0.607074 H\n0.245865 0.485491 0.372990 H\n0.754135 0.514509 0.627010 H\n0.262342 0.593229 0.485887 H\n0.737658 0.406771 0.514113 H\n0.287181 0.427047 0.646983 H\n0.712819 0.572953 0.353017 H\n0.273448 0.189304 0.665737 H\n0.726552 0.810696 0.334263 H\n0.373448 0.652193 0.171024 H\n0.626552 0.347807 0.828976 H\n0.568984 0.493913 0.121379 H\n0.431016 0.506087 0.878621 H\n0.841731 0.599910 0.059425 H\n0.158269 0.400090 0.940575 H\n0.849943 0.834594 0.062962 H\n0.150057 0.165406 0.937038 H\n0.592522 0.039485 0.128522 H\n0.407478 0.960515 0.871478 H\n0.386448 0.958600 0.176107 H\n0.613552 0.041400 0.823893 H\n0.256856 0.316411 0.513722 C\n0.743144 0.683589 0.486278 C\n0.602560 0.762303 0.119484 C\n0.397440 0.237697 0.880516 C\n0.243643 0.163268 0.472496 N\n0.756357 0.836732 0.527504 N\n0.254709 0.477836 0.452516 N\n0.745291 0.522164 0.547484 N\n0.275184 0.309060 0.617441 N\n0.724816 0.690940 0.382559 N\n0.508277 0.625172 0.139302 N\n0.491723 0.374828 0.860698 N\n0.778528 0.729840 0.077416 N\n0.221472 0.270160 0.922584 N\n0.521153 0.933946 0.143773 N\n0.478847 0.066054 0.856227 N\n0.722021 0.238504 0.354378 Cl\n0.277979 0.761496 0.645622 Cl\n0.111366 0.870816 0.269445 Cl\n0.888634 0.129184 0.730555 Cl\n0.813775 0.224529 0.064909 Cl\n0.186225 0.775471 0.935091 Cl\n0.177533 0.355265 0.212080 Cl\n0.822467 0.644735 0.787920 Cl\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Zn",
"density": 1.6461904295972585,
"density_atomic": 0.0757044923760998,
"volume": 660.4627866943493,
"volume_molar": 7.954799736430453,
"formula_full": "Zn2 H24 C4 N12 Cl8",
"formula_reduced": "ZnH12C2(N3Cl2)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -270.70080636,
"energy_per_atom": -5.4140161272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.45680636,
"band_gap": 4.6886,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.692000Z",
"spacegroup": 2
},
{
"id": "mp-1517725",
"created_at": "2022-09-04T14:47:16.874371Z",
"structure_string": "Na1 Sr1 Eu1 Mn1 O6\n1.0\n-0.000000 -4.004706 -4.004706\n4.004706 0.000000 -4.004706\n4.004706 -4.004706 -0.000000\nNa Sr Eu Mn O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 0.000000 Mn\n0.766379 0.233621 0.233621 O\n0.233621 0.766379 0.766379 O\n0.766379 0.233621 0.766379 O\n0.233621 0.766379 0.233621 O\n0.766379 0.766379 0.233621 O\n0.233621 0.233621 0.766379 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Eu",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-Na-O-Sr",
"density": 5.345536848221979,
"density_atomic": 0.07784990536387812,
"volume": 128.45230772290623,
"volume_molar": 7.735578780541764,
"formula_full": "Na1 Sr1 Eu1 Mn1 O6",
"formula_reduced": "NaSrEuMnO6",
"formula_anonymous": "ABCDE6",
"energy": -73.35785383000001,
"energy_per_atom": -7.335785383000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.56785383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.057000Z",
"spacegroup": 216
}
]
}